N-({7-[(2-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methoxybenzamide

• ChemBase编号: 383761
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: n12c(nnc1CCN(Cc1c(O)cccc1)CC2)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc2n1CCN(CC2)Cc1ccccc1O
• InChI: InChI=1S/C22H25N5O3/c1-30-19-9-5-3-7-17(19)22(29)23-14-21-25-24-20-10-11-26(12-13-27(20)21)15-16-6-2-4-8-18(16)28/h2-9,28H,10-15H2,1H3,(H,23,29)
• InChIKey: RDHFLBMOXBGFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methoxybenzamide
• IUPAC传统名: N-({7-[(2-hydroxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methoxybenzamide
• 别名: N-{[7-(2-hydroxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methoxybenzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: 0.69
• LOG S: -3.63
• 极化表面积: 92.51 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.188074
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6900915
• LogD (pH = 7.4): -0.027778955
• Log P: 0.6037277
• 摩尔折射率: 115.6972 cm^3
• 极化性: 43.103313 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6